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| SMILES: | O=C(N(C(C(=O)NC1CCCCC1)c1ccncc1)CC[NH+](CC)CC)c1[nH]c(cc1)-c 1ccccc1 |
| InChI: | InChI=1/C30H39N5O2/c1-3-34(4-2)21-22-35(30(37)27-16-15-26(33-27)23-11-7-5-8-12-23)28(24-17-19-31-20-18-24)29(36)32-25-13-9-6-10-14-25/h5,7-8,11-12,15-20,25,28,33H,3-4,6,9-10,13-14,21-22H2,1-2H3,(H,32,36)/p+1/t28-/m1/s1 |
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Potential Energy Epot(MMFF94)=81.5685 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 502.683 g/mol | logS: -5.09773 | SlogP: 3.7293 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.142087 | Sterimol/B1: 2.46834 | Sterimol/B2: 3.35819 | Sterimol/B3: 7.66309 | |||
| Sterimol/B4: 13.3025 | Sterimol/L: 18.0479 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 848.972 | Positive charged surface: 595.173 | Negative charged surface: 253.799 | Volume: 528.25 | |||
| Hydrophobic surface: 709.46 | Hydrophilic surface: 139.512 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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